[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate

C22H22O6 — CID 19928818

IUPAC[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate
SMILESCC(C)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)C)cccc2oc1=O
InChIInChI=1S/C22H22O6/c1-13(2)25-16-11-8-12-17-18(16)19(20(22(24)27-17)26-14(3)4)28-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyCPYSQBRDTZHHEB-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.59
Rot. Bonds6

About [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate

[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate (PubChem CID 19928818) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate.

Molecular Properties

Compound Name[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate
PubChem CID19928818
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate
SMILESCC(C)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)C)cccc2oc1=O
InChIInChI=1S/C22H22O6/c1-13(2)25-16-11-8-12-17-18(16)19(20(22(24)27-17)26-14(3)4)28-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyCPYSQBRDTZHHEB-UHFFFAOYSA-N
XLogP4.59
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
CID 19929192
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19928808
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
CID 19929006
(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
CID 19929041
(5-hydroxy-2-oxo-4-propan-2-yloxychromen-3-yl) acetate
CID 19930143
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
CID 888914

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate?
The IUPAC name of [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate (CID 19928818) is [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate.
What is the SMILES notation for [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate?
The canonical SMILES for [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate is CC(C)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)C)cccc2oc1=O.
What is the InChIKey of [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate?
The InChIKey is CPYSQBRDTZHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13(2)25-16-11-8-12-17-18(16)19(20(22(24)27-17)26-14(3)4)28-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3.
What are the key properties of [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate?
[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate has a molecular weight of 382.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate is sourced from PubChem (CID 19928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).